1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C21H25F3N6O3 — CID 118742913

IUPAC1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCc3c(nnn3C)C2COCc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c1-23-11-16(10-20-23)12-25-9-8-17-19(21-22-24(17)2)18(25)14-26-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,10-11,18H,8-9,12-14H2,1-2H3;(H,6,7)
InChIKeyOQSRQEBRIYOTNT-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.50
Rot. Bonds6

About 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118742913) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118742913
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCc3c(nnn3C)C2COCc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c1-23-11-16(10-20-23)12-25-9-8-17-19(21-22-24(17)2)18(25)14-26-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,10-11,18H,8-9,12-14H2,1-2H3;(H,6,7)
InChIKeyOQSRQEBRIYOTNT-UHFFFAOYSA-N
XLogP2.50
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]-1-(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methanamine
CID 118741232
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 118742914
5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745431
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745774
7-(methoxymethyl)-1-methyl-6-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746226
7-(methoxymethyl)-1-methyl-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746228
6-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746431
N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746709
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746713
methyl 2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetate
CID 50922701
2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetic acid
CID 67957984
2-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetic acid
CID 67964964

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118742913) is 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCc3c(nnn3C)C2COCc2ccccc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is OQSRQEBRIYOTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.C2HF3O2/c1-23-11-16(10-20-23)12-25-9-8-17-19(21-22-24(17)2)18(25)14-26-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,10-11,18H,8-9,12-14H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).